5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazole-2-carboxamide

C11H10N4O3S — CID 80619134

IUPAC5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESNc1nnc(C(=O)Nc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C11H10N4O3S/c12-11-15-14-10(19-11)9(16)13-6-1-2-7-8(5-6)18-4-3-17-7/h1-2,5H,3-4H2,(H2,12,15)(H,13,16)
InChIKeyCCQLVRNZQKTWCT-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.14
Rot. Bonds2

About 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazole-2-carboxamide

5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80619134) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80619134
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESNc1nnc(C(=O)Nc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C11H10N4O3S/c12-11-15-14-10(19-11)9(16)13-6-1-2-7-8(5-6)18-4-3-17-7/h1-2,5H,3-4H2,(H2,12,15)(H,13,16)
InChIKeyCCQLVRNZQKTWCT-UHFFFAOYSA-N
XLogP1.14
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2630271
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-1,3-thiazole-2-carboxamide
CID 110696238
3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 61095483
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide
CID 30136975
2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116696589
3,6-dichloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazine-4-carboxamide
CID 103609811
5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide
CID 110484924
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide
CID 62807876
5-amino-N-(3-bromo-4-cyanophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112736233
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 47220492
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide
CID 103751678

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazole-2-carboxamide (CID 80619134) is 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazole-2-carboxamide is Nc1nnc(C(=O)Nc2ccc3c(c2)OCCO3)s1.
What is the InChIKey of 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CCQLVRNZQKTWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c12-11-15-14-10(19-11)9(16)13-6-1-2-7-8(5-6)18-4-3-17-7/h1-2,5H,3-4H2,(H2,12,15)(H,13,16).
What are the key properties of 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazole-2-carboxamide?
5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 278.29 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80619134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).